CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193532 (106865)

Formula C₁₁H₁₀O₅

MW 222.2

InChIKey YBYVFTJHDUQRMY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.3416

PSA 64.99

MR 56.118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.82943

PM7_Total_Energy_ev -2960.09061

PM7_Electronic_Energy_ev -16706.94765

PM7_Dipole_Debye 5.35458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 236.56

PM7_COSMO_Volue_cubic_ang 243.69

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 7.842

PM7_Global_Hardness_ev 3.921

PM7_Global_Softness_ev 0.2550369803621525

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -0.98025

PM7_Electrophilicity_ev 3.0554737311910225

OPENEYE_Name (~{E})-3-(7-hydroxy-6-methoxy-1,3-benzodioxol-5-yl)prop-2-enal

SMILES c1c(c(c(c2c1OCO2)O)OC)C=CC=O

Canonical_SMILES O=C/C=C/c1cc2OCOc2c(c1OC)O

InChI 1/C11H10O5/c1-14-10-7(3-2-4-12)5-8-11(9(10)13)16-6-15-8/h2-5,13H,6H2,1H3

InChI_3D 1S/C11H10O5/c1-14-10-7(3-2-4-12)5-8-11(9(10)13)16-6-15-8/h2-5,13H,6H2,1H3/b3-2+

AuxInfo 1/0/N:11,8,7,9,1,10,2,3,6,5,4,12,15,16,13,14/rA:26nCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;w7;s8;;;d9;s3s10;s4s10;s6;s5s11;s1;s7;s8;s9;s10;s10;s11;s11;s11;s15;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-.8675,.4975,0;-1.732,-.005,0;-2.5995,.4924,0;3.2858,-.5036,0;-.8639,-2.507,0;-2.6024,1.4924,0;2.6938,.311,0;2.6938,-1.3184,0;.8674,-2.5037,0;-.8653,-1.507,0;.868,1.0079,0;-.8689,.9975,0;-1.7306,-.505,0;-3.0318,.2412,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.3003,-2.7539,0;

Duplicates ChEBI193532

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193532.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193532.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193532.sdf

Formula	C₁₁H₁₀O₅
MW	222.2
InChIKey	YBYVFTJHDUQRMY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.3416
PSA	64.99
MR	56.118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.82943
PM7_Total_Energy_ev	-2960.09061
PM7_Electronic_Energy_ev	-16706.94765
PM7_Dipole_Debye	5.35458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	236.56
PM7_COSMO_Volue_cubic_ang	243.69
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	7.842
PM7_Global_Hardness_ev	3.921
PM7_Global_Softness_ev	0.2550369803621525
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-0.98025
PM7_Electrophilicity_ev	3.0554737311910225
OPENEYE_Name	(~{E})-3-(7-hydroxy-6-methoxy-1,3-benzodioxol-5-yl)prop-2-enal
SMILES	c1c(c(c(c2c1OCO2)O)OC)C=CC=O
Canonical_SMILES	O=C/C=C/c1cc2OCOc2c(c1OC)O
InChI	1/C11H10O5/c1-14-10-7(3-2-4-12)5-8-11(9(10)13)16-6-15-8/h2-5,13H,6H2,1H3
InChI_3D	1S/C11H10O5/c1-14-10-7(3-2-4-12)5-8-11(9(10)13)16-6-15-8/h2-5,13H,6H2,1H3/b3-2+
AuxInfo	1/0/N:11,8,7,9,1,10,2,3,6,5,4,12,15,16,13,14/rA:26nCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;w7;s8;;;d9;s3s10;s4s10;s6;s5s11;s1;s7;s8;s9;s10;s10;s11;s11;s11;s15;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-.8675,.4975,0;-1.732,-.005,0;-2.5995,.4924,0;3.2858,-.5036,0;-.8639,-2.507,0;-2.6024,1.4924,0;2.6938,.311,0;2.6938,-1.3184,0;.8674,-2.5037,0;-.8653,-1.507,0;.868,1.0079,0;-.8689,.9975,0;-1.7306,-.505,0;-3.0318,.2412,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.3003,-2.7539,0;
Duplicates	ChEBI193532
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193532.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193532.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193532.sdf